Python wrapping code for gmxapi mdrun bindings.
commit6cb31a6bd414603afa77ce883b9918f41151a93e
authorM. Eric Irrgang <ericirrgang@gmail.com>
Thu, 29 Aug 2019 18:28:43 +0000 (29 21:28 +0300)
committerMark Abraham <mark.j.abraham@gmail.com>
Tue, 3 Sep 2019 07:52:42 +0000 (3 09:52 +0200)
treeb954ed558c02552ac16adfe7fe6cf4886c1644ad
parent663562b65f71daec15a0bd08c43d8dece4920295
Python wrapping code for gmxapi mdrun bindings.

Expose the mdrun bindings to the Python interface.

Updates workflow.py and context.py from 0.0.7.4 tagged release of external project.

Refs #2893
Refs #2912
Refs #3027

Change-Id: I44a66646eceb191a2ec755169671af326f22526a
python_packaging/sample_restraint/tests/test_binding.py
python_packaging/src/gmxapi/__init__.py
python_packaging/src/gmxapi/exceptions.py
python_packaging/src/gmxapi/export_context.cpp
python_packaging/src/gmxapi/simulation/.gitattributes [deleted file]
python_packaging/src/gmxapi/simulation/__init__.py
python_packaging/src/gmxapi/simulation/context.py
python_packaging/src/gmxapi/simulation/mdrun.py [new file with mode: 0644]
python_packaging/src/gmxapi/simulation/workflow.py
python_packaging/src/setup.py
python_packaging/src/test/test_mdrun.py